1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid

C21H16BrClO5 — CID 146460503

IUPAC1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid
SMILESCC1CCC1(Oc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1)C(=O)O
InChIInChI=1S/C21H16BrClO5/c1-11-7-8-21(11,20(25)26)28-18-9-12(22)5-6-14(18)17-10-16(24)13-3-2-4-15(23)19(13)27-17/h2-6,9-11H,7-8H2,1H3,(H,25,26)
InChIKeyJUEKLHMBODVLMY-UHFFFAOYSA-N
MW463.71 g/mol
LogP5.51
Rot. Bonds4

About 1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid

1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 146460503) has the molecular formula C21H16BrClO5 and a molecular weight of 463.71 g/mol. Its IUPAC name is 1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid
PubChem CID146460503
Molecular FormulaC21H16BrClO5
Molecular Weight463.71 g/mol
Exact Mass461.99
IUPAC Name1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid
SMILESCC1CCC1(Oc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1)C(=O)O
InChIInChI=1S/C21H16BrClO5/c1-11-7-8-21(11,20(25)26)28-18-9-12(22)5-6-14(18)17-10-16(24)13-3-2-4-15(23)19(13)27-17/h2-6,9-11H,7-8H2,1H3,(H,25,26)
InChIKeyJUEKLHMBODVLMY-UHFFFAOYSA-N
XLogP5.51
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,3R)-3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclopentane-1-carboxylic acid
CID 156768029
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]cyclobutane-1-carboxylic acid
CID 146460142
2-[4-bromo-2-(oxiran-2-ylmethoxy)phenyl]-8-chlorochromen-4-one
CID 146460335
(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 154928289
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
CID 175908638
4-[3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propyl]morpholine-2-carboxylic acid
CID 150752742
1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 154928278
2-(4-bromophenyl)-8-chlorochromen-4-one
CID 164809854
2-[4-bromo-2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]-8-chlorochromen-4-one
CID 151521382

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid (CID 146460503) is 1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid is CC1CCC1(Oc1cc(Br)ccc1-c1cc(=O)c2cccc(Cl)c2o1)C(=O)O.
What is the InChIKey of 1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid?
The InChIKey is JUEKLHMBODVLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClO5/c1-11-7-8-21(11,20(25)26)28-18-9-12(22)5-6-14(18)17-10-16(24)13-3-2-4-15(23)19(13)27-17/h2-6,9-11H,7-8H2,1H3,(H,25,26).
What are the key properties of 1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid?
1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 463.71 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 146460503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).